Search results for: hydrogen bonding

Authors: Brandtner-Hafner Martin

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Adhesives have established themselves as an innovative joining technology in the industry. Their strengths lie in joining different materials, avoiding structural weakening as in welding or screwing, and enabling lightweight construction methods. Now there are a variety of ways to improve the efficiency and effectiveness of bonded joints. One way is to add fiber fillers. This leads to an improvement in adhesion and cohesion (structural integrity). In this study, the effectiveness of fiber-modified adhesives for bonding different construction materials is reviewed. A series of experimental tests were performed using the fracture analytical GF principle to study the adhesive bonding safety and performance of the joint. Three different structural adhesive systems based on epoxy, CA/A hybrid, and PUR were modified with different fiber materials on different substrates. The results show that significant performance improvements can be achieved and that bonding reliability can be sustainably increased.

Keywords: fiber-modified adhesives, bonding safety, GF-principle, fracture analysis

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Authors: Mohamed A. Deyab, Omnia A. A. El-Shamy

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The purpose of this study is to reveal on the systematic evaluation of hydrogen production by aluminum hydrolysis in alkaline solutions containing different surfactants using hydrogen evolution measurements and supplemented by scan electron microscope (SEM) and energy dispersive X-ray analysis (EDX). It has been demonstrated that when alkaline concentration and solution temperature rise, the rate of H2 generation and, consequently, aluminum hydrolysis also rises. The addition of nonionic and cationic surfactants solution retards the rate of H2 production. The work is a promising option for carbon-free hydrogen production from renewable resources.

Keywords: energy, hydrogen, hydrolysis, surfactants

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Authors: S. Sakthivel

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Currently, the global economy is based on the hydrocarbon economy, which is referencing the global hydrocarbon industry. Problems of using these fossil fuels (like oil, NG, coal) are emitting greenhouse gases (GHGs) and price fluctuation, supply/distribution, etc. These challenges can be overcome by using clean energy as hydrogen. The hydrogen economy is the use of hydrogen as a low carbon fuel, particularly for hydrogen vehicles, alternative industrial feedstock, power generation, and energy storage, etc. Engineering consulting firms have a significant role in this ambition and green hydrogen value chain (i.e., integration of renewables, production, storage, and distribution to end-users). Typically, the cost of green hydrogen is a function of the price of electricity needed, the cost of the electrolyser, and the operating cost to run the system. This article focuses on economic viability and explores the alluring business scenarios globally. Break-even analysis was carried out for green hydrogen production and in order to evaluate and compare the impact of the electricity price on the production costs of green hydrogen and relate it to fossil fuel-based brown/grey/blue hydrogen costs. It indicates that the cost of green hydrogen production will fall drastically due to the declining costs of renewable electricity prices and along with the improvement and scaling up of electrolyser manufacturing. For instance, in a scenario where electricity prices are below US$ 40/MWh, green hydrogen cost is expected to reach cost competitiveness.

Keywords: green hydrogen, cost analysis, break-even analysis, renewables, electrolyzer

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Authors: Tessa Sellis, Marike A. Wierda, Elke Tichelman, Mirjam T. Van Lohuizen, Marjolein Berger, François Schellevis, Claudi Bockting, Lilian Peters, Huib Burger

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Introduction: Most women develop a healthy bond with their children, however, adequate mother-to-infant bonding cannot be taken for granted. Mother-to-infant bonding refers to the feelings and emotions experienced by the mother towards her child. It is an ongoing process that starts during pregnancy and develops during the first year postpartum and likely throughout early childhood. The prevalence of inadequate bonding ranges from 7 to 11% in the first weeks postpartum. An impaired mother-to-infant bond can cause long-term complications for both mother and child. Very little research has been conducted on the direct relationship between the personality of the mother and mother-to-infant bonding. This study explores the associations between maternal personality and postnatal mother-to-infant bonding. The main hypothesis is that there is a relationship between neuroticism and mother-to-infant bonding. Methods: Data for this study were used from the Pregnancy Anxiety and Depression Study (2010-2014), which examined symptoms of and risk factors for anxiety or depression during pregnancy and the first year postpartum of 6220 pregnant women who received primary, secondary or tertiary care in the Netherlands. The study was expanded in 2015 to investigate postnatal mother-to-infant bonding. For the current research 3836 participants were included. During the first trimester of gestation, baseline characteristics, as well as personality, were measured through online questionnaires. Personality was measured by the NEO Five Factor Inventory (NEO-FFI), which covers the big five of personality (neuroticism, extraversion, openness, altruism and conscientiousness). Mother-to-infant bonding was measured postpartum by the Postpartum Bonding Questionnaire (PBQ). Univariate linear regression analysis was performed to estimate the associations. Results: 5% of the PBQ-respondents reported impaired bonding. A statistically significant association was found between neuroticism and mother-to-infant bonding (p < .001): mothers scoring higher on neuroticism, reported a lower score on mother-to-infant bonding. In addition, a positive correlation was found between the personality traits extraversion (b: -.081), openness (b: -.014), altruism (b: -.067), conscientiousness (b: -.060) and mother-to-infant bonding. Discussion: This study is one of the first to demonstrate a direct association between the personality of the mother and mother-to-infant bonding. A statistically significant relationship has been found between neuroticism and mother-to-infant bonding, however, the percentage of variance predictable by a personality dimension is very small. This study has examined one part of the multi-factorial topic of mother-to-infant bonding and offers more insight into the rarely investigated and complex matter of mother-to-infant bonding. For midwives, it is important recognize the risks for impaired bonding and subsequently improve policy for women at risk.

Keywords: mother-to-infant bonding, personality, postpartum, pregnancy

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Authors: Paramita Banerjee, K. R. S. Chandrakumar, G. P. Das

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Bulk MgH2 has drawn much attention for the purpose of hydrogen storage because of its high hydrogen storage capacity (~7.7 wt %) as well as low cost and abundant availability. However, its practical usage has been hindered because of its high hydrogen desorption enthalpy (~0.8 eV/H2 molecule), which results in an undesirable desorption temperature of 3000C at 1 bar H2 pressure. To surmount the limitations of bulk MgH2 for the purpose of hydrogen storage, a detailed first-principles density functional theory (DFT) based study on the structure and stability of neutral (Mgm) and positively charged (Mgm+) Mg nanoclusters of different sizes (m = 2, 4, 8 and 12), as well as their interaction with molecular hydrogen (H2), is reported here. It has been found that due to the absence of d-electrons within the Mg atoms, hydrogen remained in molecular form even after its interaction with neutral and charged Mg nanoclusters. Interestingly, the H2 molecules do not enter into the interstitial positions of the nanoclusters. Rather, they remain on the surface by ornamenting these nanoclusters and forming new structures with a gravimetric density higher than 15 wt %. Our observation is that the inclusion of Grimme’s DFT-D3 dispersion correction in this weakly interacting system has a significant effect on binding of the H2 molecules with these nanoclusters. The dispersion corrected interaction energy (IE) values (0.1-0.14 eV/H2 molecule) fall in the right energy window, that is ideal for hydrogen storage. These IE values are further verified by using high-level coupled-cluster calculations with non-iterative triples corrections i.e. CCSD(T), (which has been considered to be a highly accurate quantum chemical method) and thereby confirming the accuracy of our ‘dispersion correction’ incorporated DFT calculations. The significance of the polarization and dispersion energy in binding of the H2 molecules are confirmed by performing energy decomposition analysis (EDA). A total of 16, 24, 32 and 36 H2 molecules can be attached to the neutral and charged nanoclusters of size m = 2, 4, 8 and 12 respectively. Ab-initio molecular dynamics (AIMD) simulation shows that the outermost H2 molecules are desorbed at a rather low temperature viz. 150 K (-1230C) which is expected. However, complete dehydrogenation of these nanoclusters occur at around 1000C. Most importantly, the host nanoclusters remain stable up to ~500 K (2270C). All these results on the adsorption and desorption of molecular hydrogen with neutral and charged Mg nanocluster systems indicate towards the possibility of reducing the dehydrogenation temperature of bulk MgH2 by designing new Mg-based nano materials which will be able to adsorb molecular hydrogen via this weak Mg-H2 interaction, rather than the strong Mg-H bonding. Notwithstanding the fact that in practical applications, these interactions will be further complicated by the effect of substrates as well as interactions with other clusters, the present study has implications on our fundamental understanding to this problem.

Keywords: density functional theory, DFT, hydrogen storage, molecular dynamics, molecular hydrogen adsorption, nanoclusters, physisorption

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Authors: A. W. Zularisam, Lakhveer Singh, Mimi Sakinah Abdul Munaim

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In this study, the optimization of hydrogen production using polyethylene glycol (PEG) immobilized sludge was investigated in batch tests. Palm oil mill effluent (POME) is used as a substrate that can act as a carbon source. Experiment focus on the effect of some important affecting factors on fermentative hydrogen production. Results showed that immobilized sludge demonstrated the maximum hydrogen production rate of 340 mL/L-POME/h under follow optimal condition: amount of biomass 10 mg VSS/ g bead, PEG concentration 10%, and cell age 24 h or 40 h. More importantly, immobilized sludge not only enhanced hydrogen production but can also tolerate the harsh environment and produce hydrogen at the wide ranges of pH. The present results indicate the potential of PEG-immobilized sludge for large-scale operations as well; these factors play an important role in stable and continuous hydrogen production.

Keywords: bioydrogen, immobilization, polyethylene glycol, palm oil mill effluent, dark fermentation

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Authors: Kwangho Lee, Joongmyeon Bae

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Fuel cells are spotlighted in the world for being highly efficient and environmentally friendly. A hydrogen fuel for a fuel cell is obtained from a number of sources. Most of fuel cell for APU(Auxiliary power unit) system using diesel fuel as a hydrogen source. Diesel fuel has many advantages, such as high hydrogen storage density, easy to transport and also well-infra structure. However, conventional diesel reforming system for PEMFC(Proton exchange membrane fuel cell) requires a large volume and complex CO removal system for the lower the CO level to less than 10ppm. In addition, the PROX(Preferential Oxidation) reaction cooling load is needed because of the strong exothermic reaction. However, the hydrogen separation membrane that we propose can be eliminated many disadvantages, because the volume is small and permeates only pure hydrogen. In this study, we were conducted to the pressurized diesel reforming and water-gas shift reaction experiment for the hydrogen permeable membrane application.

Keywords: hydrogen, diesel, reforming, ATR, WGS, PROX, membrane, pressure

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Authors: Rudy Djamaluddin, Arbain Tata, Rita Irmawaty

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The study conducted a simulation of the effect of sea water to the bonding capacity of GFRP sheet on the concrete beams using a simulation tank. As it well known that, fiber reinforced polymer (FRP) has been applied to many purposes for civil engineering structures not only for new structures but also for strengthening of the deteriorated structures. The FRP has advantages such as its corrosion resistance, as well as high tensile strength, to weight ratio. Glass composed FRP (GFRP) sheet is most commonly used due to its relatively lower cost compared to the other FRP materials. GFRP sheet is applied externally by bonding it on the concrete surface. Many studies have been done to investigate the bonding of GFRP sheet. However, it is still very rarely studies on the effect of sea water to the bonding capacity of GFRP sheet on the strengthened beams due to flexural loadings. This is important to be clarified for the wider application of GFRP sheet especially on the flexural structure that directly contact to the sea environment. To achieve the objective of the study, a series of concrete beams strengthened with GFRP sheet on extreme tension surface were prepared. The beams then were stored on the sea water tank for six months. Results indicated the bonding capacity decreased after six months exposed to the sea water.

Keywords: GFRP sheet, sea water, concrete beams, bonding

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Authors: Tracey Estriplet-Adams

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This paper focuses on the influence of maternal-fetal bonding by examining attachment theory, psycho-social-cultural influences/adaptations, and maternal well-being. A systematic review methodology was used to synthesize research results to summarize current evidence that can contribute to evidence-based practices. It explores the relationship between attachment styles, prenatal attachment, and perceptions of maternal-infant bonding/attachment six weeks postpartum. It also examines the protective factors of maternal-fetal attachment development. The research explores Bowlby's attachment theory and its relevance to maternal-fetal bonding with a Black Feminist Theory lens. Additionally, it discusses the impact of perceived stress, social support, and ecological models on maternal-fetal attachment. The relationship between maternal well-being, maternal-fetal attachment, and early postpartum bonding is reviewed. Moreover, the paper specifically addresses black mothers and maternal-fetal bonding, exploring the intersectionality of race, ethnicity, class, geographic location, cultural identities, and immigration status. It considers the role of familial and partner support, as well as the relationship between maternal attachment style and maternal-fetal bonding, within the framework of attachment theory and black feminist theory. Therefore, it is imperative to center Black women's voices in research, policy, and healthcare practices. Black women are experts in their own experiences and advocate for their autonomy in decision-making regarding maternal-fetal health. By amplifying their voices, we can ensure that interventions are grounded in their lived experiences.

Keywords: maternal-fetal bonding, infant well-being, maternal-infant attachment, black mothers

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Authors: Nuridayanti Che Khalib, Kaliyaperumal Thanigaimani, Suhana Arshad, Ibrahim Abdul Razak

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The 1:1 co-crystal of 2-amino-4-chloro-6-methylpyrimidine (2A4C6MP) with 4-methylbenzoic acid (4MBA) (I) has been prepared by slow evaporation method in methanol, which was crystallized in monoclinic C2/c space group, Z = 8, a = 28.431 (2) Å, b = 7.3098 (5) Å, c = 14.2622 (10) Å, and β = 109.618 (3)°. The presence of unionized –COOH functional group in co-crystal I was identified both by spectral methods (1H and 13C NMR, FTIR) and X-ray diffraction structural analysis. The 2A4C6MP molecule interact with the carboxylic group of the respective 4MBA molecule through N—H⋯O and O—H⋯N hydrogen bonds, forming a cyclic hydrogen –bonded motif R22(8). The crystal structure was stabilized by Npyrimidine-H⋯O=C and C=O-H⋯Npyrimidine types hydrogen bonding interactions. Theoretical investigations have been computed by HF and density function (B3LYP) method with 6-311+G(d,p) basis set. The vibrational frequencies together with 1H and 13C NMR chemical shifts have been calculated on the fully optimized geometry of co-crystal I. Theoretical calculations are in good agreement with the experimental results. Solvent-free formation of this co-crystal I is confirmed by powder X-ray diffraction analysis.

Keywords: supramolecular co-crystal, 2-amino-4-chloro-6-methylpyrimidine, Harthree-Fock and DFT studies, spectroscopic analysis

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Authors: Junaid Bin Aamir, Ma Fanhua

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Methanol and hydrogen are the most suitable alternative fuel resources for the existing and future internal combustion engines. This paper experimentally examined the effects of hydrogen addition on the performance and emission characteristics of a spark-ignition engine fueled with methanol at part load conditions. The experiments were carried out for various engine speeds and loads. Hydrogen-rich syngas was used to enhance the performance of the test engine. It was formed by catalytic dissociation of methanol itself, and volumetric hydrogen fraction in syngas was about 67%. A certain amount of syngas dissociated from methanol was injected into the intake manifold in each engine cycle, and the low heating value (LHV) of hydrogen-rich syngas used was 4% of methanol in each cycle. Both the fuels were injected separately using port fuel injectors. The results showed that brake thermal efficiency of the engine was enhanced by 3-5% with hydrogen addition, while brake specific fuel consumption and exhaust gas temperature were reduced. There was a significant reduction (90-95%) in THC and (35-50%) in CO emissions at the exhaust. NOx emissions from hydrogen blended methanol increased slightly (10-15%), but they can be reduced by using lean fuel-air mixture to keep the cylinder temperature low.

Keywords: hydrogen, methanol, alternative fuel, emissions, spark ignition engines

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Authors: Mufti Amir Sultan, Rudy Djamaluddin, Rita Irmawaty

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Structures built in aggressive environments such as in the sea/marine environment need to be carefully designed, due to the possibility of chloride ion penetration into the concrete. One way to reduce the strength degradation in such environment is to use FRP, which is attached to the surface of reinforced concrete using epoxy. A series of the specimen of reinforced concrete beams with dimension 100×120×600 mm were casted. Beams were immersed in the sea for 3 months (BL3), 6 months (BL6), and 12 months (BL12). Three specimens were prepared control beam without immersion to the sea (B0). The study presented is focused on determining the effect of the marine environment to the capacity of GFRP as flexural external reinforcement elements. The result indicated that the bonding capacity of BL3, BL6, and BL12 compared to B0 decreased for 7.91%, 11.99%, and 37.83%, respectively. The decreasing was caused by the weakening of the bonding capacity GFRP due to the influence of the marine environment.

Keywords: flexural, GFRP, marine environment, bonding capacity

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Authors: Wael A. Aboutaleb, Ahmed M. A. El Naggar, Heba M. Gobara

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This research work reports the photocatalytic production of hydrogen from water-methanol mixture using three different 15% ceria/iron oxide catalysts. The catalysts were prepared by physical mixing, precipitation, and ultrasonication methods and labeled as catalysts A-C. The structural and texture properties of the obtained catalysts were confirmed by X-ray diffraction (XRD), BET-surface area analysis and transmission electron microscopy (TEM). The photocatalytic activity of the three catalysts towards hydrogen generation was then tested. Promising hydrogen productivity was obtained by the three catalysts however different gases compositions were obtained by each type of catalyst. Specifically, catalyst A had produced hydrogen mixed with CO₂ while the composite structure (catalyst B) had generated only pure H₂. In the case of catalyst C, syngas made of H₂ and CO was revealed, as a novel product, for the first time, in such process.

Keywords: hydrogen production, water splitting, photocatalysts, clean energy

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Authors: Kshitish Ch. Mistri, Abhishek Kumar Singh

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The effect of undulatory boundary surface of a medium as well as the degree of bonding between two consecutive mediums, on the propagation of surface waves is an unavoidable matter of fact. Therefore, this paper investigates the propagation of Rayleigh-type wave in a corrugated fibre-reinforced layer overlying an initially stressed orthotropic half-space under gravity. Also, the two mediums are assumed to be loosely (or imperfectly) bonded. Numerical computation of the obtained frequency equation has been carried out which aids to analyze the influence of corrugation, loose bonding, initial stress and gravity on the phase velocity of Rayleigh-type wave. Moreover, the presence and absence of corrugation, loose bonding and initial stress are also discussed in a comparative manner.

Keywords: corrugated boundary surface, fibre-reinforced layer, initial stress, loose bonding, orthotropic half-space, Rayleigh-type wave

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Authors: I. M. Sakr, Ali M. Abdelsalam, K. A. Ibrahim, W. A. El-Askary

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This paper presents an experimental study for hydrogen production using alkaline water electrolysis operated by solar energy. Two methods are used and compared for separation between the cathode and anode, which are acrylic separator and polymeric membrane. Further, the effects of electrolyte concentration, solar insolation, and space between the pair of electrodes on the amount of hydrogen produced and consequently on the overall electrolysis efficiency are investigated. It is found that the rate of hydrogen production increases using the polymeric membrane installed between the electrodes. The experimental results show also that, the performance of alkaline water electrolysis unit is dominated by the electrolyte concentration and the gap between the electrodes. Smaller gaps between the pair of electrodes are demonstrated to produce higher rates of hydrogen with higher system efficiency.

Keywords: hydrogen production, water electrolysis, solar energy, concentration

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Authors: Mohamed A. Deyab, Ahmed E. Awadallah

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Under various conditions, we present a promising method for producing pure hydrogen energy from the electrochemical reaction of Mg metal in waste oilfield water (WOW). Mg metal and WOW are primarily consumed in this process. The results show that the hydrogen gas output is highly dependent on temperature and solution pH. The best conditions for hydrogen production were found to be a low pH (2.5) and a high temperature (338 K). For the first time, the Allyl methylimidazolium bis-trifluoromethyl sulfonyl imide) (IL) ionic liquid is used to regulate the rate of hydrogen generation. It has been confirmed that increasing the solution temperature and decreasing the solution pH accelerates Mg dissolution and produces more hydrogen per unit of time. The adsorption of IL on the active sites of the Mg surface is unrestricted by mixing physical and chemical orientation. Inspections using scanning electron microscopy (SEM), energy dispersive X-ray (EDX), and FT-IR spectroscopy were used to identify and characterise surface corrosion of Mg in WOW. This process is also completely safe and can create energy on demand.

Keywords: hydrogen production, Mg, wastewater, ionic liquid

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Authors: Burcu Kiren, Alattin CAkan, Nezihe Ayas

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Hydrogen will be arguably the best fuel in the future as it is the most abundant element in the universe. Hydrogen, as a fuel, is notably environmentally benign, sustainable and has high energy content compared to other sources of energy. It can be generated from both conventional and renewable sources. The hydrolysis reaction of metal hydrides provides an option for hydrogen production in the presence of a catalyst. In this study, Ni/dolomite catalyst was synthesized by the wet impregnation method for hydrogen production by hydrolysis reaction of sodium borohydride (NaBH4). Besides, the synthesized catalysts characterizations were examined by means of thermogravimetric analysis (TGA), Fourier-transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD), Brunauer –Emmett – Teller (BET) and scanning electron microscopy (SEM). The influence of reaction temperature (25-75 °C), reaction time (15-60 min.), amount of catalyst (50-250 mg) and active metal loading ratio (20,30,40 wt.%) were investigated. The catalyst prepared with 30 wt.% Ni was noted as the most suitable catalyst, achieving of 35.18% H₂ and hydrogen production rate of 19.23 mL/gcat.min at 25 °C at reaction conditions of 5 mL of 0.25 M NaOH and 100 mg NaBH₄, 100 mg Ni/dolomite.

Keywords: sodium borohydride, hydrolysis, catalyst, Ni/dolomite, hydrogen

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Authors: Nidhi Nalin

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This study is theoretical modelling of the fermentation process of glucose in agricultural wastes like discarded peaches to produce hydrogen, acetic acid, and carbon dioxide using Thermotoga neopolitana bacteria. The hydrogen gas produced in this process can be used in hydrogen fuel cells to generate power, and the fermented broth with acetic acid and salts could be utilized as salty vinegar if enough acetic acid is produced. The theoretical modelling was done using SuperPro software, and the results indicated how much sugar (discarded peaches) is required to produce both hydrogen and vinegar for the process to be profitable.

Keywords: fermentation, thermotoga, hydrogen, vinegar, biofuel

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Authors: Tie-Qing Zhang, Seunghun Jung, Young-Bae Kim

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This research is devoted to developing a membrane reactor to flexibly meet the hydrogen demand of onboard fuel cells, which is an important part of green energy development. Among many renewable chemical products, dimethyl ether (DME) has the advantages of low reaction temperature (400 °C in this study), high hydrogen atom content, low toxicity, and easy preparation. Autothermal reforming, on the other hand, has a high hydrogen recovery rate and exhibits thermal neutrality during the reaction process, so the additional heat source in the hydrogen production process can be omitted. Therefore, the DME auto thermal reforming process was adopted in this study. To control the temperature of the reaction catalyst bed and hydrogen production rate, a Model Predictive Control (MPC) scheme was designed. Taking the above two variables as the control objectives, stable operation of the reformer can be achieved by controlling the flow rates of DME, steam, and high-purity air in real-time. To prevent catalyst poisoning in the fuel cell, the hydrogen needs to be purified to reduce the carbon monoxide content to below 50 ppm. Therefore, a Pd-Ag hydrogen semi-permeable membrane with a thickness of 3-5 μm was inserted into the auto thermal reactor, and the permeation efficiency of hydrogen was improved by steam purging on the permeation side. Finally, hydrogen with a purity of 99.99 was obtained.

Keywords: hydrogen production, auto thermal reforming, membrane, fuel cell

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Authors: A. Kellou, L. Rouaiguia, L. Rabahi

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In the present work, the atomic hydrogen absorption trend in the GdNi5 and GdNi4Cu rare earth compounds within the hexagonal CaCu5 type of crystal structure (space group P6/mmm) is investigated. The density functional theory (DFT) combined with the generalized gradient approximation (GGA) is used to study the site preference of atomic hydrogen at 0K. The octahedral and tetrahedral interstitial sites are considered. The formation energies and structural properties are determined in order to evaluate hydrogen effects on the stability of the studied compounds. The energetic diagram of hydrogen storage is established and compared in GdNi5 and GdNi4Cu. The magnetic properties of the selected compounds are determined using spin polarized calculations. The obtained results are discussed with and without hydrogen addition taking into account available theoretical and experimental results.

Keywords: density functional theory, hydrogen storage, rare earth compounds, structural and magnetic properties

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Authors: Volker Wannack

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The aim of this paper is to present a concept for addressing the Oracle Problem in the context of hydrogen production using renewable energy sources. The proposed approach relies on the authentication of the electricity used for hydrogen production by multiple surrounding actors with similar electricity generation facilities, which attest to the authenticity of the electricity production. The concept introduces an Authenticity Score assigned to each certificate, as well as a Trust Score assigned to each witness. Each certificate must be attested by different actors with a sufficient Trust Score to achieve an Authenticity Score above a predefined threshold, thereby demonstrating that the produced hydrogen is indeed "green."

Keywords: hydrogen, blockchain, sustainability, structural change

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Authors: Lawan Muhammad Adam, Abduljabar Hilal Alsayoud

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One of the most promising techniques to produce pure hydrogen is through a palladium-based membrane (Pd-membrane). Density functional theory (DFT) is employed in this work to examine how the physical and chemical adsorption properties of hydrogen on the surface of Pd-Pt can be mutated in the presence of contaminating gases, CH₄, CO, and CO₂. The main target is to survey the energy topology related to hydrogen adsorption while adjusting the stages of freedom in both the structure and composition. The adsorption sites, crystal plane of the slab, and relative orientation of the adsorbed molecules on its surface, as well as various arrangements of adsorbed species, have been considered in this study. The dependency of hydrogen adsorption on surface coverage is studied. The study demonstrated the physical adsorption energies of the molecules on the surface concerning the different coverages of hydrogen atoms. The most stable combinations of the adsorption sites (Top, Hollow, and Bridge) with various orientations of gaseous molecules on the Pd-Pt surface were identified according to their calculated energies. When the binding of contaminating gaseous species to the Pd-Pt surface and their impact on the physical adsorption energies of the H₂ are examined, it is observed that the most poisonous gas relative to all other gases modifies the energetics of the adsorption process of hydrogen on the surface.

Keywords: DFT, Pd-Pt-membrane, H₂, CO, CO₂

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Authors: Madhujit Deb, G. R. K. Sastry, R. S. Panua, Rahul Banerjee, P. K. Bose

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The present work attempts to investigate the combustion, performance and emission characteristics of an existing single-cylinder four-stroke compression-ignition engine operated in dual-fuel mode with hydrogen as an alternative fuel. Environmental concerns and limited amount of petroleum fuels have caused interests in the development of alternative fuels like hydrogen for internal combustion (IC) engines. In this experimental investigation, a diesel engine is made to run using hydrogen in dual fuel mode with diesel, where hydrogen is introduced into the intake manifold using an LPG-CNG injector and pilot diesel is injected using diesel injectors. A Timed Manifold Injection (TMI) system has been developed to vary the injection strategies. The optimized timing for the injection of hydrogen was 100 CA after top dead center (ATDC). From the study it was observed that with increasing hydrogen rate, enhancement in brake thermal efficiency (BTHE) of the engine has been observed with reduction in brake specific energy consumption (BSEC). Furthermore, Soot contents decrease with an increase in indicated specific NOx emissions with the enhancement of hydrogen flow rate.

Keywords: diesel engine, hydrogen, BTHE, BSEC, soot, NOx

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Authors: Brandtner-Hafner Martin

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Adhesives are increasingly being used in the construction sector. On the one hand, this concerns dowel reinforcements using chemical anchors. On the other hand, the sealing and repair of cracks in structural concrete components are still on the rise. In the field of bonding, the interface between the joined materials is the most critical area. Therefore, it is of immense importance to characterize and investigate this section sufficiently by fracture analysis. Since standardized mechanical test methods are not sufficiently capable of doing this, recourse is made to an innovative concept based on fracture energy. Therefore, a series of experimental tests were performed using the so-called GF-principle to study the interface bonding safety of adhesively bonded concrete joints. Several different structural adhesive systems based on epoxy, CA/A hybrid, PUR, MS polymer, dispersion, and acrylate were selected for bonding concrete substrates. The results show that stable crack propagation and prevention of uncontrolled failure in bonded concrete joints depend very much on the adhesive system used, and only fracture analytical evaluation methods can provide empirical information on this.

Keywords: interface bonding safety, adhesively bonded concrete joints, GF-principle, fracture analysis

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Authors: Abdelatif Gadoum, Djilali Benyoucef, Mouloudj Hadj, Alla Eddine Toubal Maamar, Mohamed Habib Allah Lahoual

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Hydrogen occurs naturally in the form of chemical compounds, most often in water and hydrocarbons. The main objective of this study is 2D modeling of hydrogen production in inductively coupled plasma in methane at low pressure. In the present model, we include the motions and the collisions of both neutral and charged particles by considering 19 species (i.e in total ; neutrals, radicals, ions, and electrons), and more than 120 reactions (electron impact with methane, neutral-neutral, neutral-ions and surface reactions). The results show that the rate conversion of methane reach 90% and the hydrogen production is about 30%.

Keywords: hydrogen production, inductively coupled plasma, fluid model, methane plasma

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Authors: Chongsutthamani Sitthiwet, Praphatsorn Plerdsranoy, Palmarin Dansirima, Priew Eiamlamai, Oliver Utke, Rapee Utke

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Hydrogen storage tank containing compacted LiNH2-LiH is developed by doping with TiF₄ and multi-walled nanotubes (MWCNTs) to study kinetic properties. Transition metal-based catalyst (TiF₄) provides the catalytic effect on hydrogen dissociation/recombination, while MWCNTs benefit thermal conductivity and hydrogen permeability during de/rehydrogenation process. The Enhancement of dehydrogenation kinetics is observed from the single-step reaction at a narrower and lower temperature range of 150-350 ºC (100 ºC lower than the compacted LiNH₂-LiH without additives) as well as long plateau temperature and constant hydrogen flow rate (50 SCCM) up to 30 min during desorption. Besides, Hydrogen contents de/absorbed during 5-6 cycles increase from 1.90-2.40 to 3.10-4.70 wt. % H₂ (from 29 to up to 80 % of theoretical capacity). In the process, Li₅TiN₃ is detected upon cycling probably absorbs NH₃ to form Li₅TiN₃(NH₃)x, which is favoring hydrogen sorption properties of the LiNH₂-LiH system. Importantly, the homogeneous reaction mechanisms and performances are found at all positions inside the tank of compacted LiNH₂-LiH doped with TiF₄ and MWCNTs.

Keywords: carbon, hydride, kinetics, dehydrogenation

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Authors: Anna Romanova, Mojtaba Mahmoodian, Morteza A. Alani

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Concrete sewer pipes are known to suffer from a process of hydrogen sulfide gas induced sulfuric acid corrosion. This leads to premature pipe degradation, performance failure and collapses which in turn may lead to property and health damage. The above work reports on a field study undertaken in working sewer manholes where the parameters of effluent temperature and pH as well as ambient temperature and concentration of hydrogen sulfide were continuously measured over a period of two months. Early results suggest that effluent pH has no direct effect on hydrogen sulfide build up; on average the effluent temperature is 3.5°C greater than the ambient temperature inside the manhole and also it was observed that hydrogen sulfate concentration increases with increasing temperature.

Keywords: concrete corrosion, hydrogen sulfide gas, temperature, sewer pipe

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Authors: Milena França Marques

Abstract:

Due to the climate crisis, several countries such as Brazil began to look for energy alternatives, finding green hydrogen as a possible solution. In addition to not emitting polluting gasses, it also has a large energy capacity, being an excellent alternative for the transport sector, the third sector that emits the most Greenhouse Gases (GHG) in Brazil. Therefore, this work aims to suggest a route for using green hydrogen, through the analysis of plans implemented in other countries, the Brazilian situation, and its difficulties in the development of hydrogen and electromobility, aiming to understand how its value chain works, as well as how to make the Brazilian fleet more efficient and decarbonize. As a result, 68 structuring measures were suggested for the first 5 axes of the National Hydrogen Program (PNH2) using the Three-Year Plan as a basis. Categorizations of measures were also made, definitions of those responsible for their development and implementation, as well as deadlines for them to be met. It is concluded that the study has the potential to promote national energy-environmental mobility transition planning realistically, capable of developing hydrogen and electromobility in Brazil, in addition to contributing to achieving the goals established by its Nationally Determined Contribution (NDC).

Keywords: climate change, electromobility, hydrogen, roadmap

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Authors: A. Babou, Y. Kerboua Ziari, Y. Kerkoub

Abstract:

The risks of depletion of fossil fuel reserves and environmental problems caused by their consumption cause to consider alternative energy solutions. Hydrogen appears as a serious solution because its combustion produces only water. The objective of this study is to digitally analyze the effect of operating conditions on the process of absorption of hydrogen in a tank of metal hydride alloy Lanthanum - Nickel (LaNi 5). For this modeling of heat transfer and mass in the tank was carried .The results of numerical weather prediction are in good agreement with the experimental results.

Keywords: hydrogen, storage, energy, fuel, simulation

Procedia PDF Downloads 288

Authors: Sundaram Arulmozhiraja, Kanade Shimizu, Yuta Yamamoto, Satoshi Ichikawa, Maenaka Katsumi, Hiroaki Tokiwa

Abstract:

Drug discovery is shifting from small molecule based drugs targeting local active site to middle molecules (MM) targeting large, flat, and groove-shaped binding sites, for example, protein-protein interface because at least half of all targets assumed to be involved in human disease have been classified as “difficult to drug” with traditional small molecules. Hence, MMs such as peptides, natural products, glycans, nucleic acids with various high potent bioactivities become important targets for drug discovery programs in the recent years as they could be used for ‘undruggable” intracellular targets. Cell membrane permeability is one of the key properties of pharmacodynamically active MM drug compounds and so evaluating this property for the potential MMs is crucial. Computational prediction for cell membrane permeability of molecules is very challenging; however, recent advancement in the molecular dynamics simulations help to solve this issue partially. It is expected that MMs with high membrane permeability will enable drug discovery research to expand its borders towards intracellular targets. Further to understand the chemistry behind the permeability of MMs, it is necessary to investigate their conformational changes during the permeation through membrane and for that their interactions with the membrane field should be studied reliably because these interactions involve various non-bonding interactions such as hydrogen bonding, -stacking, charge-transfer, polarization dispersion, and non-classical weak hydrogen bonding. Therefore, parameters-based classical mechanics calculations are hardly sufficient to investigate these interactions rather, quantum mechanical (QM) calculations are essential. Fragment molecular orbital (FMO) method could be used for such purpose as it performs ab initio QM calculations by dividing the system into fragments. The present work is aimed to study the cell permeability of middle molecules using molecular dynamics simulations and FMO-QM calculations. For this purpose, a natural compound syringolin and its analogues were considered in this study. Molecular simulations were performed using NAMD and Gromacs programs with CHARMM force field. FMO calculations were performed using the PAICS program at the correlated Resolution-of-Identity second-order Moller Plesset (RI-MP2) level with the cc-pVDZ basis set. The simulations clearly show that while syringolin could not permeate the membrane, its selected analogues go through the medium in nano second scale. These correlates well with the existing experimental evidences that these syringolin analogues are membrane-permeable compounds. Further analyses indicate that intramolecular -stacking interactions in the syringolin analogues influenced their permeability positively. These intramolecular interactions reduce the polarity of these analogues so that they could permeate the lipophilic cell membrane. Conclusively, the cell membrane permeability of various middle molecules with potent bioactivities is efficiently studied using molecular dynamics simulations. Insight of this behavior is thoroughly investigated using FMO-QM calculations. Results obtained in the present study indicate that non-bonding intramolecular interactions such as hydrogen-bonding and -stacking along with the conformational flexibility of MMs are essential for amicable membrane permeation. These results are interesting and are nice example for this theoretical calculation approach that could be used to study the permeability of other middle molecules. This work was supported by Japan Agency for Medical Research and Development (AMED) under Grant Number 18ae0101047.

Keywords: fragment molecular orbital theory, membrane permeability, middle molecules, molecular dynamics simulation

Procedia PDF Downloads 151